| 5741 - 5742 |
Energetics and Dynamics of Molecules, Solids, and Surfaces - QUITEL 2012
Taft CA |
| 5743 - 5747 |
Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)
Chen ZH, Corminboeuf C, Mo YR |
| 5748 - 5755 |
Adsorption of Pd, Pt, Cu, Ag, and Au Monomers on NiAl(110) Surface: A Comparative Study from DFT Calculations
San-Miguel MA, Amorim EPM, da Silva EZ |
| 5756 - 5761 |
Theoretical Study of Hydrogen Permeation through Mixed NiO-MgO Films Supported on Mo(100): Role of the Oxide-Metal Interface
Torres D, Illas F, Liu P |
| 5762 - 5768 |
Potential Energy Surfaces of WC6 Clusters in Different Spin States
Hadad CZ, Florez E, Merino G, Cabellos JL, Ferraro F, Restrepo A |
| 5769 - 5778 |
Potentiated Electron Transference in alpha-Ag2WO4 Microcrystals with Ag Nanofilaments as Microbial Agent
Longo VM, De Foggi CC, Ferrer MM, Gouveia AF, Andre RS, Avansi W, Vergani CE, Machado AL, Andres J, Cavalcante LS, Hernandes AC, Longo E |
| 5779 - 5789 |
Periodic Quantum Chemical Studies on Anhydrous and Hydrated Acid Clinoptilolite
Cruz KV, Lam A, Zicovich-Wilson CM |
| 5790 - 5800 |
Isomerization of Delta(5)-Androstene-3,17-dione into Delta(4)-Androstene-3, 17-dione Catalyzed by Human Glutathione Transferase A3-3: A Computational Study Identifies a Dual Role for Glutathione
Dourado DFAR, Fernandes PA, Mannervik B, Ramos MJ |
| 5801 - 5807 |
Silica-Based Materials as Drug Adsorbents: First Principle Investigation on the Role of Water Microsolvation on Ibuprofen Adsorption
Delle Piane M, Vaccari S, Corno M, Ugliengo P |
| 5808 - 5817 |
Hydrophobic Noncovalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases
Santos LA, da Cunha EFF, Freitas MP, Ramalho TC |
| 5818 - 5822 |
Relativistic Four-Component Potential Energy Curves for the Lowest 23 Covalent States of Molecular Bromine (Br-2)
Gomes JD, Gargano R, Martins JBL, de Macedo LGM |
| 5823 - 5831 |
First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)
Morales-Garcia A, Soares AL, Dos Santos EC, de Abreu HA, Duarte HA |
| 5832 - 5840 |
Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
Fajin JLC, Cordeiro MNDS, Gomes JRB |
| 5841 - 5847 |
Magnetic Exchange Couplings from Noncollinear Perturbation Theory: Dinuclear Cu-II Complexes
Phillips JJ, Peralta JE |
| 5848 - 5856 |
Fusion of Ligand-Coated Nanoparticles with Lipid Bilayers: Effect of Ligand Flexibility
Van Lehn RC, Alexander-Katz A |
| 5857 - 5865 |
Preparation of TiO2/SnO2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations
Floriano EA, Scalvi LVA, Saeki MJ, Sambrano JR |
| 5866 - 5875 |
B3LYP Periodic Study of the Physicochemical Properties of the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces
Navarro-Ruiz J, Ugliengo P, Rimola A, Sodupe M |
| 5876 - 5884 |
Singly Occupied MOs in Mono- and Diradical Conjugated Hydrocarbons: Comparison between Variational Single-Reference, pi-Fully Correlated and Huckel Descriptions
Suaud N, Ruamps R, Malrieu JP, Guihery N |
| 5885 - 5893 |
DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(10(1)over-bar0) Surfaces
Azpiroz JM, De Angelis F |
| 5894 - 5902 |
Gold-Bismuth Clusters
Martinez A |
| 5903 - 5914 |
S-Oxygenation of Thiocarbamides V: Oxidation of Tetramethylthiourea by Chlorite in Slightly Acidic Media
Chigwada T, Mbiya W, Chipiso K, Simoyi RH |
| 5915 - 5926 |
Time-Dependent Quantum Wave Packet Dynamics of S plus OH Reaction on Its Electronic Ground State
Goswami S, Rao TR, Mahapatra S, Bussery-Honvault B, Honvault P |
| 5927 - 5938 |
Thermal Decomposition of Propargyl Alcohol: Single Pulse Shock Tube Experimental and ab Initio Theoretical Study
Sharath N, Reddy KPJ, Arunan E |
| 5939 - 5949 |
UV Photochemistry of Peroxyformic Acid (HC(O)OOH): An Experimental and Computational Study Investigating 355 nm Photolysis
Indulkar YN, Louie MK, Sinha A |
| 5950 - 5960 |
Electronic Properties of FC(O)SCH2CH3. A Combined Helium(I) Photoelectron Spectroscopy and Synchrotron Radiation Study
Pirani LSR, Erben MF, Gerones M, Romano RM, Cavasso RL, Ma CP, Ge MF, Della Vedova CO |
| 5961 - 5968 |
Ultrafast Excited State Dynamics in 9,9'-Bifluorenylidene
Conyard J, Heisler IA, Browne WR, Feringa BL, Amirjalayer S, Buma WJ, Woutersen S, Meech SR |
| 5969 - 5982 |
Intermolecular Stabilization of 3,3'-Diamino-4,4'-azoxyfurazan (DAAF) Compressed to 20 GPa
Chellappa RS, Dattelbaum DM, Coe JD, Velisavljevic N, Stevens LL, Liu ZX |
| 5983 - 5988 |
Role of Photophysics Processes in Thermal Lens Spectroscopy of Fluids: A Theoretical Study
Malacarne LC, Savi EL, Baesso ML, Lenzi EK, Astrath NGC |
| 5989 - 5993 |
A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability
Samet M, Wang XB, Kass SR |
| 5994 - 6008 |
Molecular Structure, Infrared Spectra, Photochemistry, and Thermal Properties of 1-Methylhydantoin
Nogueira BA, Ildiz GO, Canotilho J, Eusebio MES, Fausto R |
| 6009 - 6017 |
Infrared Spectra and Structures of the Neutral and Charged CrCO2 and Cr(CO2)(2) Isomers in Solid Neon
Zhang QN, Chen MH, Zhou MF |
| 6018 - 6025 |
Efficient Amplitude-Modulated Pulses for Triple- to Single-Quantum Coherence Conversion in MQMAS NMR
Colaux H, Dawson DM, Ashbrook SE |
| 6026 - 6033 |
High-Contrast Electroswitching of Emission and Coloration Based on Single-Molecular Fluoran Derivatives
Kanazawa K, Nakamura K, Kobayashi N |
| 6034 - 6049 |
Experimental Studies of (HCO+)-C-13 Recombining with Electrons at Energies between 2-50 000 meV
Hamberg M, Kashperka I, Thomas RD, Roueff E, Zhaunerchyk V, Danielsson M, af Ugglas M, Osterdahl F, Vigren E, Kaminska M, Kallberg A, Simonsson A, Paal A, Gerin M, Larsson M, Geppert WD |
| 6050 - 6059 |
A Semi-homodesmotic Approach for Estimating Ring Strain Energies (RSEs) of Highly Substituted Cyclopropanes That Minimizes Use of Acyclic References and Cancels Steric Interactions: RSEs for c-C3R6 that Make Sense
De Lio AM, Durfey BL, Gille AL, Gilbert TM |
| 6060 - 6067 |
Application of a Semi-homodesmotic Approach in Estimating Ring Strain Energies (RSEs) of Highly Substituted Cyclobutanes: RSEs for c-C4R8 That Make Sense
Gilbert TM |
| 6068 - 6077 |
Polymorphism in Paracetamol: Evidence of Additional Forms IV and V at High Pressure
Smith SJ, Bishop MM, Montgomery JM, Hamilton TP, Vohra YK |
| 6078 - 6084 |
From Thiol to Sulfonic Acid: Modeling the Oxidation Pathway of Protein Thiols by Hydrogen Peroxide
van Bergen LAH, Roos G, De Proft F |
| 6085 - 6091 |
Modulating the Electronic Structure of Chromophores by Chemical Substituents for Efficient Energy Transfer: Application to Fluorone
Sand AM, Liu C, Valentine AJS, Mazziotti DA |
| 6092 - 6103 |
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
Gonzalez-Navarrete P, Sensato FR, Andres J, Longo E |
| 6104 - 6111 |
All-Carbon, Neutral Analogue of ExBox(4+): A DFT Study of Polycyclic Aromatic Hydrocarbon Binding
Bachrach SM, Andrews AE |
| 6112 - 6124 |
Interaction of Anions with Substituted Buckybowls. The Anion's Nature and Solvent Effects
Campo-Cacharron A, Cabaleiro-Lago EM, Gonzalez-Veloso I, Rodriguez-Otero J |
| 6125 - 6131 |
Vertical Ionization Energies of Free Radicals and Electron Detachment Energies of Their Anions: A Comparison of Direct and Indirect Methods Versus Experiment
Perez-Gonzalez A, Gaano A, Ortiz JV |
